Mrv0541 02241220412D          

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M  END
> <DATABASE_ID>
FDB004800

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C(O)=C2)O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O15/c31-14-9-19(36)23-20(10-14)43-28(13-3-5-16(33)18(35)8-13)29(25(23)39)45-30-27(41)26(40)24(38)21(44-30)11-42-22(37)6-2-12-1-4-15(32)17(34)7-12/h1-10,21,24,26-27,30-36,38,40-41H,11H2/b6-2+/t21-,24-,26+,27-,30+/m1/s1

> <INCHI_KEY>
IHBVMUCQCZEAPW-PFNFWJRHSA-N

> <FORMULA>
C30H26O15

> <MOLECULAR_WEIGHT>
626.5184

> <EXACT_MASS>
626.127170162

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
60.52175072621924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.2819247786666663

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.381913407907994

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433232780283017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678968791931796

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999997

> <JCHEM_REFRACTIVITY>
152.80500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004800

> <GENERIC_NAME>
Quercetin 3-O-caffeyl-glucoside

$$$$